Molecule

ID:21764

General Information

Structure

MolImage

Molecular Formula

C₁₀H₁₂O₄

Molecular Mass

196.19988

Exact Mass

196.07355886

Charge

0

InChI

InChI=1S/C10H12O4/c1-13-6-7-14-9-5-3-2-4-8(9)10(11)12/h2-5H,6-7H2,1H3,(H,11,12)

InChIKey

LRIXKEQGKQFQAO-UHFFFAOYSA-N

Canonic Smiles

COCCOc1ccccc1C(=O)O

Isomeric Smiles

c1(C(=O)O)c(OCCOC)cccc1

Calculated Properties

JChem

Acid pKa

3.7159486

H Acceptors

4

H Donor

1

LogD (pH = 5.5)

-0.35721666

LogD (pH = 7.4)

-1.8727957

Log P

1.4261819

Molar Refractivity

50.8209

Polarizability

19.58772

Polar Surface Area

55.76

Rotatable Bonds

5

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

Related Proteins

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Molecular Spectra

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Molecule Details

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References

Bioactivity